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NaDyMoO4

Alexandria ALEX

Alex-ID: agm005060892 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaDyMoO4
Alex-ID
agm005060892
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
208.51
ų
Cell a
6.5495
Å
Cell b
6.6255
Å
Cell c
6.9062
Å
α angle
121.41
°
β angle
90.00
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyMoO4
Na
2.00 · 14.3%
Dy
2.00 · 14.3%
Mo
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-2.7339
eV/atom
Corrected total energy
-111.4480
eV
Raw total energy
-98.7676
eV

Electronic Structure

Indirect band gap
1.3024
eV
Direct band gap
1.4356
eV
DOS at Fermi level
-0.0002
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

NaMoO2 Na2MoO4 Dy3MoO6

Computed at

2022-07-16 04:45:39.446081

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005060892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005060892
data_agm005060892
_cell_length_a     6.54948
_cell_length_b     6.62549
_cell_length_c     6.90625
_cell_angle_alpha  121.41196
_cell_angle_beta   90.00000
_cell_angle_gamma  119.62123
_cell_volume       208.50621
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.88080 0.76161 0.13080 1.00000
  Na2 Na 0.11920 0.23839 0.86920 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.74513 0.49027 0.69293 1.00000
  O2 O 0.30557 0.05509 0.27755 1.00000
  O3 O 0.74952 0.05509 0.27755 1.00000
  O4 O 0.74513 0.49027 0.29733 1.00000
  O5 O 0.25487 0.50973 0.70267 1.00000
  O6 O 0.69443 0.94491 0.72245 1.00000
  O7 O 0.25048 0.94491 0.72245 1.00000
  O8 O 0.25487 0.50973 0.30707 1.00000
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